Information card for entry 4338258

Structure parameters

• Formula: C41 H45 B Co N5
• Calculated formula: C41 H45 B Co N5
• SMILES: [Co]123([n]4c5C(=[N]1CCC[NH]3CCC[N]2=C(c4ccc5)C)C)[N]#CC.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Studies of Cobalt-Mediated Electrocatalytic CO2 Reduction Using a Redox-Active Ligand.
• Authors of publication: Lacy, David C.; McCrory, Charles C. L.; Peters, Jonas C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4980 - 4988
• a: 10.8505 ± 0.0006 Å
• b: 11.3972 ± 0.0006 Å
• c: 14.1924 ± 0.0008 Å
• α: 84.438 ± 0.003°
• β: 77.625 ± 0.003°
• γ: 80.132 ± 0.003°
• Cell volume: 1685.66 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No